[1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane

C28H43N10O21P3-2 — CID 160839691

IUPAC[1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane
SMILESC.COCCO[C@@H]1[C@H](O)C(COP(=O)([O-])OCC(COP(=O)([O-])OCC2O[C@@H]([n+]3c[nH]c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OP(=O)([O-])[O-])O[C@H]1[n+]1cn(C)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C27H41N10O21P3.CH4/c1-35-10-37(21-15(35)23(42)34-27(29)32-21)25-19(51-4-3-50-2)17(39)13(57-25)8-55-61(48,49)53-6-11(58-59(43,44)45)5-52-60(46,47)54-7-12-16(38)18(40)24(56-12)36-9-30-14-20(36)31-26(28)33-22(14)41;/h9-13,16-19,24-25,38-40H,3-8H2,1-2H3,(H9-,28,29,31,32,33,34,41,42,43,44,45,46,47,48,49);1H4/p-2/t11?,12?,13?,16-,17-,18-,19-,24-,25-;/m1./s1
InChIKeySHWBVVGECKAHQE-UCCVJVHLSA-L
MW948.62 g/mol
LogP-6.97
Rot. Bonds20

About [1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane

[1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane (PubChem CID 160839691) has the molecular formula C28H43N10O21P3-2 and a molecular weight of 948.62 g/mol. Its IUPAC name is [1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane.

Molecular Properties

Compound Name[1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane
PubChem CID160839691
Molecular FormulaC28H43N10O21P3-2
Molecular Weight948.62 g/mol
Exact Mass948.18
IUPAC Name[1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane
SMILESC.COCCO[C@@H]1[C@H](O)C(COP(=O)([O-])OCC(COP(=O)([O-])OCC2O[C@@H]([n+]3c[nH]c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OP(=O)([O-])[O-])O[C@H]1[n+]1cn(C)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C27H41N10O21P3.CH4/c1-35-10-37(21-15(35)23(42)34-27(29)32-21)25-19(51-4-3-50-2)17(39)13(57-25)8-55-61(48,49)53-6-11(58-59(43,44)45)5-52-60(46,47)54-7-12-16(38)18(40)24(56-12)36-9-30-14-20(36)31-26(28)33-22(14)41;/h9-13,16-19,24-25,38-40H,3-8H2,1-2H3,(H9-,28,29,31,32,33,34,41,42,43,44,45,46,47,48,49);1H4/p-2/t11?,12?,13?,16-,17-,18-,19-,24-,25-;/m1./s1
InChIKeySHWBVVGECKAHQE-UCCVJVHLSA-L
XLogP-6.97
TPSA459.23 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.62
LogP ≤ 5-6.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 153411207
disodium;[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 172641500
[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-ethynylphosphinate
CID 153452605
[3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 140926148
diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 162321384
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphanyl hydrogen phosphate
CID 135566448
2-[2-[[(2S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 148734821
azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 159947609
[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 137169158
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-aminophenoxy)-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 137203008

Frequently Asked Questions

What is the IUPAC name of [1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane?
The IUPAC name of [1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane (CID 160839691) is [1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane.
What is the SMILES notation for [1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane?
The canonical SMILES for [1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane is C.COCCO[C@@H]1[C@H](O)C(COP(=O)([O-])OCC(COP(=O)([O-])OCC2O[C@@H]([n+]3c[nH]c4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)OP(=O)([O-])[O-])O[C@H]1[n+]1cn(C)c2c(=O)[nH]c(N)nc21.
What is the InChIKey of [1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane?
The InChIKey is SHWBVVGECKAHQE-UCCVJVHLSA-L. The full InChI is InChI=1S/C27H41N10O21P3.CH4/c1-35-10-37(21-15(35)23(42)34-27(29)32-21)25-19(51-4-3-50-2)17(39)13(57-25)8-55-61(48,49)53-6-11(58-59(43,44)45)5-52-60(46,47)54-7-12-16(38)18(40)24(56-12)36-9-30-14-20(36)31-26(28)33-22(14)41;/h9-13,16-19,24-25,38-40H,3-8H2,1-2H3,(H9-,28,29,31,32,33,34,41,42,43,44,45,46,47,48,49);1H4/p-2/t11?,12?,13?,16-,17-,18-,19-,24-,25-;/m1./s1.
What are the key properties of [1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane?
[1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane has a molecular weight of 948.62 g/mol, XLogP of -6.97, 20 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane is sourced from PubChem (CID 160839691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).